Hi ali, <br><br>I think you can consider this issue step by step.<br>First, figure out the band structure of the original materials.<br>And then, you can find out where the added electrons or holes will be located.<br><br>
Corrections are needed if: 1, the cell is small; 2, the dielectric constants are very small; 3, the number of added electrons or holes is very large, eg 3 or 4..<br>But, the makov-payne correction itself is not correct, because it describe the added electrons as point charge.<br>
for more details, please see the paper Computational Materials Science 30 (2004) 337–348, especially Fig.1.<br>So I think the best method is use a larger cell, and compare the results....<br><br>Best regards,<br><br>-- <br>
Haowei Peng<br>Northwestern University<br>Department of Physics & Astronomy<br>2145 Sheridan Rd. <br>Evanston, IL 60208-3112<br><br><div class="gmail_quote"><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Message: 5<br>
Date: Fri, 7 Aug 2009 03:48:58 -0700 (PDT)<br>
From: ali kazempour <<a href="mailto:kazempoor2000@yahoo.com">kazempoor2000@yahoo.com</a>><br>
Subject: [Pw_forum] nelec<br>
To: pw <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:704182.51448.qm@web112505.mail.gq1.yahoo.com">704182.51448.qm@web112505.mail.gq1.yahoo.com</a>><br>
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Dear users<br>
I want to know( for example number of valence electrons? for isolated Zn is 12 ) If I put nelec=11 ,which orbital become free or if put nelec=13 which orbital is going to be full?<br>
If we change the number of electron from neutral state, does it means that we are doing charged atom calculation and we need to do? some correction like makov -payne or not?<br>
thanks a lot<br>
Ali Kazempour<br>
<br>
Physics department, Isfahan University of Technology<br>
<br>
84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>
<br>
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375<br>
<br>
<br>
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